1-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-chlorophenyl]-N-methylmethanamine

C17H18ClNO — CID 66418487

IUPAC1-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-chlorophenyl]-N-methylmethanamine
SMILESCNCc1ccc(OCC2Cc3ccccc32)c(Cl)c1
InChIInChI=1S/C17H18ClNO/c1-19-10-12-6-7-17(16(18)8-12)20-11-14-9-13-4-2-3-5-15(13)14/h2-8,14,19H,9-11H2,1H3
InChIKeySHLBZHLGMSDURG-UHFFFAOYSA-N
MW287.79 g/mol
LogP3.78
Rot. Bonds5

About 1-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-chlorophenyl]-N-methylmethanamine

1-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-chlorophenyl]-N-methylmethanamine (PubChem CID 66418487) has the molecular formula C17H18ClNO and a molecular weight of 287.79 g/mol. Its IUPAC name is 1-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-chlorophenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-chlorophenyl]-N-methylmethanamine
PubChem CID66418487
Molecular FormulaC17H18ClNO
Molecular Weight287.79 g/mol
Exact Mass287.11
IUPAC Name1-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-chlorophenyl]-N-methylmethanamine
SMILESCNCc1ccc(OCC2Cc3ccccc32)c(Cl)c1
InChIInChI=1S/C17H18ClNO/c1-19-10-12-6-7-17(16(18)8-12)20-11-14-9-13-4-2-3-5-15(13)14/h2-8,14,19H,9-11H2,1H3
InChIKeySHLBZHLGMSDURG-UHFFFAOYSA-N
XLogP3.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-chlorophenyl]-N-methylmethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-chlorophenyl]-N-methylmethanamine
CID 66419464
1-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-methylphenyl]-N-methylmethanamine
CID 66419666
7-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 66417199
1-[3-chloro-4-(3-phenoxypropoxy)phenyl]-N-methylmethanamine
CID 62936941
7-[(2-bromo-4-methylphenoxy)methyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 66419117
7-[(2-bromo-4-methoxyphenoxy)methyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 104707526
1-(3-chloro-4-propoxyphenyl)-N-methylmethanamine;hydrochloride
CID 132843394
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)phenol
CID 66417200
bicyclo[4.2.0]octa-1,3,5-triene;1-(3,4-dimethoxyphenyl)-N-methylmethanamine
CID 174695660
7-[(2-methyl-5-propan-2-ylphenoxy)methyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 81005539
4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-bromobenzenesulfonyl chloride
CID 66417913
1-[3-chloro-4-[(3,4-difluorophenyl)methoxy]phenyl]-N-methylmethanamine
CID 82918677

Frequently Asked Questions

What is the IUPAC name of 1-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-chlorophenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-chlorophenyl]-N-methylmethanamine (CID 66418487) is 1-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-chlorophenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-chlorophenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-chlorophenyl]-N-methylmethanamine is CNCc1ccc(OCC2Cc3ccccc32)c(Cl)c1.
What is the InChIKey of 1-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-chlorophenyl]-N-methylmethanamine?
The InChIKey is SHLBZHLGMSDURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO/c1-19-10-12-6-7-17(16(18)8-12)20-11-14-9-13-4-2-3-5-15(13)14/h2-8,14,19H,9-11H2,1H3.
What are the key properties of 1-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-chlorophenyl]-N-methylmethanamine?
1-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-chlorophenyl]-N-methylmethanamine has a molecular weight of 287.79 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-chlorophenyl]-N-methylmethanamine is sourced from PubChem (CID 66418487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).